REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3nfi_1_E DATA FIRST_RESID 184 DATA SEQUENCE ADRPTPLANI DATDVEQIYP IESIIPKKEL QFIRVSSILK EADKEKKLEL DATA SEQUENCE FPYQNNSKYV AKKLDSLTQP SQXTKLQXLY YLSLLLGVYE NRRVNNKTKL DATA SEQUENCE LERLNSPPEI LVDGILSRFT VIKXXXXXXX XDRSYFIDPQ NEDKILCYIL DATA SEQUENCE AIIXHLDNFI VEITPLAHEL NLKPSKVVSL FRVLGAIVKG ATVAQAEAFG DATA SEQUENCE IPKSTAASYK IATXKVPFKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 184 A HA 0.000 nan 4.320 nan 0.000 0.244 184 A C 0.000 177.557 177.584 -0.045 0.000 1.274 184 A CA 0.000 52.019 52.037 -0.029 0.000 0.836 184 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 185 D N 1.117 121.503 120.400 -0.022 0.000 2.427 185 D HA 0.125 4.765 4.640 0.000 0.000 0.224 185 D C 0.723 177.021 176.300 -0.004 0.000 1.157 185 D CA -0.034 53.953 54.000 -0.021 0.000 0.828 185 D CB 0.074 40.869 40.800 -0.008 0.000 0.974 185 D HN 0.640 nan 8.370 nan 0.000 0.498 186 R N 0.039 120.544 120.500 0.008 0.000 2.438 186 R HA 0.292 4.632 4.340 0.000 0.000 0.287 186 R C -1.774 174.555 176.300 0.049 0.000 1.077 186 R CA -0.953 55.169 56.100 0.037 0.000 1.034 186 R CB 0.347 30.682 30.300 0.058 0.000 0.993 186 R HN -0.123 nan 8.270 nan 0.000 0.459 187 P HA -0.068 nan 4.420 nan 0.000 0.227 187 P C 0.131 177.504 177.300 0.122 0.000 1.161 187 P CA 0.826 63.971 63.100 0.076 0.000 0.788 187 P CB 0.231 31.962 31.700 0.053 0.000 0.822 188 T N -3.614 110.997 114.554 0.095 0.000 2.952 188 T HA 0.584 4.934 4.350 0.000 0.000 0.286 188 T C -2.918 171.757 174.700 -0.043 0.000 1.024 188 T CA -2.586 59.512 62.100 -0.005 0.000 1.029 188 T CB 1.282 70.161 68.868 0.018 0.000 1.094 188 T HN -0.242 nan 8.240 nan 0.000 0.515 189 P HA 0.210 nan 4.420 nan 0.000 0.271 189 P C -0.330 177.014 177.300 0.073 0.000 1.233 189 P CA -0.600 62.291 63.100 -0.348 0.000 0.789 189 P CB 0.271 31.566 31.700 -0.675 0.000 0.951 190 L N 1.004 122.300 121.223 0.121 0.000 2.530 190 L HA 0.171 4.511 4.340 0.000 0.000 0.273 190 L C 0.822 177.784 176.870 0.153 0.000 1.141 190 L CA -0.203 54.721 54.840 0.140 0.000 0.905 190 L CB -0.324 41.788 42.059 0.089 0.000 1.202 190 L HN 0.422 nan 8.230 nan 0.000 0.473 191 A N 3.824 126.714 122.820 0.117 0.000 2.371 191 A HA 0.193 4.513 4.320 0.000 0.000 0.257 191 A C 0.118 177.616 177.584 -0.144 0.000 1.089 191 A CA -0.476 51.431 52.037 -0.215 0.000 0.794 191 A CB 0.262 19.060 19.000 -0.336 0.000 1.029 191 A HN 0.715 nan 8.150 nan 0.000 0.488 192 N N 1.976 120.534 118.700 -0.238 0.000 2.558 192 N HA 0.159 4.899 4.740 0.000 0.000 0.233 192 N C 0.860 176.301 175.510 -0.115 0.000 1.038 192 N CA -0.493 52.481 53.050 -0.125 0.000 0.934 192 N CB 0.110 38.531 38.487 -0.111 0.000 1.175 192 N HN 0.580 nan 8.380 nan 0.000 0.512 193 I N -0.826 119.739 120.570 -0.009 0.000 2.567 193 I HA -0.047 4.123 4.170 0.000 0.000 0.257 193 I C 0.049 176.185 176.117 0.032 0.000 1.184 193 I CA 1.272 62.615 61.300 0.072 0.000 1.451 193 I CB 0.053 38.106 38.000 0.088 0.000 1.089 193 I HN 0.127 nan 8.210 nan 0.000 0.441 194 D N 2.242 122.639 120.400 -0.006 0.000 2.325 194 D HA 0.309 4.949 4.640 0.000 0.000 0.225 194 D C 0.955 177.235 176.300 -0.033 0.000 1.096 194 D CA 0.255 54.247 54.000 -0.013 0.000 0.844 194 D CB 0.285 41.079 40.800 -0.010 0.000 0.925 194 D HN 0.467 nan 8.370 nan 0.000 0.513 195 A N 0.634 123.416 122.820 -0.063 0.000 2.540 195 A HA 0.206 4.526 4.320 0.000 0.000 0.239 195 A C 1.506 179.049 177.584 -0.070 0.000 1.061 195 A CA 0.359 52.342 52.037 -0.090 0.000 0.758 195 A CB 0.215 19.116 19.000 -0.165 0.000 0.991 195 A HN 0.211 nan 8.150 nan 0.000 0.502 196 T N -1.333 113.181 114.554 -0.066 0.000 3.040 196 T HA 0.255 4.605 4.350 0.000 0.000 0.250 196 T C 0.030 174.686 174.700 -0.072 0.000 1.058 196 T CA 0.582 62.650 62.100 -0.054 0.000 0.988 196 T CB -0.039 68.806 68.868 -0.038 0.000 0.993 196 T HN 0.640 nan 8.240 nan 0.000 0.519 197 D N 0.690 121.027 120.400 -0.106 0.000 2.732 197 D HA 0.349 4.989 4.640 0.000 0.000 0.229 197 D C 1.379 177.532 176.300 -0.244 0.000 1.152 197 D CA -0.510 53.403 54.000 -0.145 0.000 0.854 197 D CB 2.422 43.153 40.800 -0.116 0.000 1.590 197 D HN -0.065 nan 8.370 nan 0.000 0.468 198 V N 1.183 120.886 119.914 -0.352 0.000 2.392 198 V HA -0.169 3.951 4.120 0.000 0.000 0.249 198 V C 1.605 177.170 176.094 -0.882 0.000 1.059 198 V CA 1.642 63.582 62.300 -0.600 0.000 1.051 198 V CB -0.736 30.678 31.823 -0.682 0.000 0.658 198 V HN 0.607 nan 8.190 nan 0.000 0.455 199 E N -0.040 119.705 120.200 -0.758 0.000 2.160 199 E HA -0.203 4.147 4.350 0.000 0.000 0.195 199 E C 2.170 178.718 176.600 -0.086 0.000 0.991 199 E CA 1.420 57.585 56.400 -0.393 0.000 0.810 199 E CB -0.153 29.520 29.700 -0.044 0.000 0.742 199 E HN 0.627 nan 8.360 nan 0.000 0.466 200 Q N -0.189 119.521 119.800 -0.149 0.000 2.360 200 Q HA 0.090 4.430 4.340 0.000 0.000 0.202 200 Q C 1.937 177.830 176.000 -0.178 0.000 0.915 200 Q CA 0.126 55.875 55.803 -0.089 0.000 0.943 200 Q CB 0.365 29.056 28.738 -0.077 0.000 1.064 200 Q HN 0.412 nan 8.270 nan 0.000 0.511 201 I N -0.528 119.844 120.570 -0.331 0.000 2.142 201 I HA -0.242 3.928 4.170 0.000 0.000 0.240 201 I C 0.151 175.869 176.117 -0.664 0.000 1.078 201 I CA 1.285 62.204 61.300 -0.634 0.000 1.343 201 I CB 0.073 37.515 38.000 -0.930 0.000 1.046 201 I HN 0.046 nan 8.210 nan 0.000 0.405 202 Y N 1.788 122.026 120.300 -0.104 0.000 2.919 202 Y HA 0.342 4.892 4.550 0.000 0.000 0.341 202 Y C -2.216 173.788 175.900 0.173 0.000 1.045 202 Y CA -3.536 54.568 58.100 0.006 0.000 1.218 202 Y CB -0.290 38.185 38.460 0.026 0.000 1.137 202 Y HN 0.002 nan 8.280 nan 0.000 0.577 203 P HA 0.046 nan 4.420 nan 0.000 0.272 203 P C 1.429 178.768 177.300 0.064 0.000 1.230 203 P CA -0.108 63.076 63.100 0.140 0.000 0.788 203 P CB 1.713 33.447 31.700 0.058 0.000 0.949 204 I N 0.923 121.467 120.570 -0.043 0.000 2.185 204 I HA -0.357 3.813 4.170 0.000 0.000 0.246 204 I C 1.805 177.891 176.117 -0.052 0.000 1.088 204 I CA 1.913 63.145 61.300 -0.114 0.000 1.347 204 I CB -0.102 37.814 38.000 -0.140 0.000 1.041 204 I HN 0.314 nan 8.210 nan 0.000 0.415 205 E N 0.582 120.771 120.200 -0.017 0.000 2.130 205 E HA -0.240 4.110 4.350 0.000 0.000 0.196 205 E C 2.295 178.911 176.600 0.026 0.000 0.998 205 E CA 1.736 58.136 56.400 -0.000 0.000 0.806 205 E CB -0.328 29.376 29.700 0.007 0.000 0.738 205 E HN 0.691 nan 8.360 nan 0.000 0.459 206 S N -0.450 115.276 115.700 0.043 0.000 2.436 206 S HA -0.013 4.457 4.470 0.000 0.000 0.228 206 S C 1.967 176.614 174.600 0.079 0.000 1.014 206 S CA 0.522 58.762 58.200 0.068 0.000 0.950 206 S CB -0.201 63.052 63.200 0.088 0.000 0.784 206 S HN 0.199 nan 8.310 nan 0.000 0.504 207 I N 0.611 121.208 120.570 0.045 0.000 2.429 207 I HA 0.274 4.444 4.170 0.000 0.000 0.247 207 I C 0.184 176.401 176.117 0.166 0.000 1.099 207 I CA 0.752 62.112 61.300 0.099 0.000 1.422 207 I CB 0.056 38.062 38.000 0.010 0.000 1.112 207 I HN 0.208 nan 8.210 nan 0.000 0.430 208 I N 1.440 121.982 120.570 -0.046 0.000 2.439 208 I HA 0.310 4.480 4.170 0.000 0.000 0.283 208 I C -2.599 173.472 176.117 -0.076 0.000 1.023 208 I CA -2.080 59.098 61.300 -0.203 0.000 1.100 208 I CB 1.461 39.176 38.000 -0.475 0.000 1.238 208 I HN -0.266 nan 8.210 nan 0.000 0.445 209 P HA 0.073 nan 4.420 nan 0.000 0.265 209 P C 0.480 177.781 177.300 0.002 0.000 1.193 209 P CA -0.138 62.970 63.100 0.013 0.000 0.765 209 P CB 0.736 32.459 31.700 0.038 0.000 0.823 210 K N 2.610 123.012 120.400 0.002 0.000 2.089 210 K HA -0.264 4.056 4.320 0.000 0.000 0.210 210 K C 1.820 178.431 176.600 0.019 0.000 1.048 210 K CA 1.836 58.120 56.287 -0.004 0.000 0.926 210 K CB -0.150 32.347 32.500 -0.006 0.000 0.714 210 K HN 0.426 nan 8.250 nan 0.000 0.448 211 K N 1.121 121.552 120.400 0.051 0.000 2.103 211 K HA -0.204 4.116 4.320 0.000 0.000 0.207 211 K C 1.645 178.378 176.600 0.222 0.000 1.048 211 K CA 1.713 58.067 56.287 0.111 0.000 0.930 211 K CB 0.134 32.693 32.500 0.100 0.000 0.716 211 K HN 0.210 nan 8.250 nan 0.000 0.444 212 E N 0.144 120.441 120.200 0.162 0.000 2.102 212 E HA -0.120 4.230 4.350 0.000 0.000 0.190 212 E C 1.870 178.587 176.600 0.195 0.000 0.971 212 E CA 0.394 56.920 56.400 0.210 0.000 0.821 212 E CB -0.047 29.716 29.700 0.106 0.000 0.777 212 E HN 0.111 nan 8.360 nan 0.000 0.460 213 L N 2.261 123.513 121.223 0.048 0.000 2.013 213 L HA -0.294 4.046 4.340 0.000 0.000 0.212 213 L C 2.450 179.302 176.870 -0.030 0.000 1.073 213 L CA 2.129 56.955 54.840 -0.023 0.000 0.753 213 L CB -0.680 41.340 42.059 -0.065 0.000 0.890 213 L HN 0.166 nan 8.230 nan 0.000 0.432 214 Q N -2.175 117.586 119.800 -0.065 0.000 2.368 214 Q HA -0.241 4.099 4.340 0.000 0.000 0.210 214 Q C 1.706 177.513 176.000 -0.322 0.000 0.982 214 Q CA 1.929 57.608 55.803 -0.207 0.000 0.884 214 Q CB -0.700 27.865 28.738 -0.287 0.000 0.933 214 Q HN 0.531 nan 8.270 nan 0.000 0.460 215 F N 0.944 120.858 119.950 -0.060 0.000 2.789 215 F HA 0.292 4.819 4.527 0.000 0.000 0.300 215 F C 0.650 176.378 175.800 -0.121 0.000 1.132 215 F CA -0.167 57.795 58.000 -0.064 0.000 1.404 215 F CB 0.426 39.409 39.000 -0.028 0.000 1.114 215 F HN -0.036 nan 8.300 nan 0.000 0.584 216 I N 2.709 123.254 120.570 -0.041 0.000 2.278 216 I HA 0.131 4.301 4.170 0.000 0.000 0.296 216 I C -0.253 175.697 176.117 -0.277 0.000 1.121 216 I CA -0.318 60.828 61.300 -0.256 0.000 1.267 216 I CB -0.025 37.843 38.000 -0.219 0.000 1.447 216 I HN -0.175 nan 8.210 nan 0.000 0.509 217 R N 6.002 126.327 120.500 -0.292 0.000 2.204 217 R HA 0.194 4.534 4.340 0.000 0.000 0.341 217 R C 0.660 176.813 176.300 -0.245 0.000 1.035 217 R CA -0.386 55.589 56.100 -0.208 0.000 0.887 217 R CB 1.117 31.340 30.300 -0.128 0.000 1.114 217 R HN 0.572 nan 8.270 nan 0.000 0.473 218 V N -0.456 119.341 119.914 -0.194 0.000 3.621 218 V HA 0.010 4.130 4.120 0.000 0.000 0.285 218 V C 1.695 177.744 176.094 -0.076 0.000 1.346 218 V CA 0.707 62.915 62.300 -0.154 0.000 1.104 218 V CB 0.139 31.885 31.823 -0.128 0.000 0.913 218 V HN 0.573 nan 8.190 nan 0.000 0.432 219 S N 1.180 116.841 115.700 -0.065 0.000 2.374 219 S HA -0.263 4.207 4.470 0.000 0.000 0.227 219 S C 2.008 176.596 174.600 -0.020 0.000 1.037 219 S CA 2.077 60.255 58.200 -0.036 0.000 1.024 219 S CB -1.109 62.069 63.200 -0.037 0.000 0.861 219 S HN 0.592 nan 8.310 nan 0.000 0.456 220 S N 1.993 117.679 115.700 -0.024 0.000 2.383 220 S HA 0.031 4.501 4.470 0.000 0.000 0.229 220 S C 1.776 176.384 174.600 0.012 0.000 1.030 220 S CA 1.494 59.691 58.200 -0.005 0.000 1.002 220 S CB -0.580 62.617 63.200 -0.005 0.000 0.829 220 S HN 0.543 nan 8.310 nan 0.000 0.467 221 I N 1.149 121.722 120.570 0.006 0.000 2.202 221 I HA -0.179 3.991 4.170 0.000 0.000 0.242 221 I C 2.071 178.225 176.117 0.061 0.000 1.091 221 I CA 1.070 62.399 61.300 0.049 0.000 1.368 221 I CB -0.374 37.648 38.000 0.035 0.000 1.058 221 I HN 0.221 nan 8.210 nan 0.000 0.410 222 L N 0.398 121.644 121.223 0.038 0.000 2.046 222 L HA -0.229 4.111 4.340 0.000 0.000 0.208 222 L C 2.486 179.374 176.870 0.031 0.000 1.077 222 L CA 1.586 56.449 54.840 0.037 0.000 0.747 222 L CB -0.531 41.541 42.059 0.022 0.000 0.896 222 L HN 0.178 nan 8.230 nan 0.000 0.432 223 K N -0.299 120.114 120.400 0.022 0.000 2.217 223 K HA -0.117 4.203 4.320 0.000 0.000 0.202 223 K C 0.698 177.312 176.600 0.025 0.000 1.051 223 K CA 0.286 56.584 56.287 0.019 0.000 0.952 223 K CB 0.005 32.512 32.500 0.011 0.000 0.736 223 K HN 0.027 nan 8.250 nan 0.000 0.453 224 E N 0.465 120.685 120.200 0.034 0.000 2.257 224 E HA 0.081 4.431 4.350 0.000 0.000 0.278 224 E C 0.263 176.887 176.600 0.040 0.000 1.049 224 E CA -0.070 56.354 56.400 0.039 0.000 0.876 224 E CB 1.252 30.982 29.700 0.051 0.000 1.035 224 E HN 0.173 nan 8.360 nan 0.000 0.419 225 A N 4.592 127.431 122.820 0.031 0.000 1.935 225 A HA -0.044 4.276 4.320 0.000 0.000 0.214 225 A C 0.967 178.567 177.584 0.027 0.000 1.178 225 A CA 0.692 52.745 52.037 0.027 0.000 0.640 225 A CB -0.227 18.785 19.000 0.020 0.000 0.825 225 A HN 0.704 nan 8.150 nan 0.000 0.447 226 D N 0.123 120.539 120.400 0.027 0.000 2.371 226 D HA 0.042 4.682 4.640 0.000 0.000 0.256 226 D C 0.825 177.144 176.300 0.031 0.000 1.193 226 D CA 0.028 54.042 54.000 0.024 0.000 0.881 226 D CB 0.877 41.689 40.800 0.021 0.000 1.143 226 D HN 0.305 nan 8.370 nan 0.000 0.473 227 K N 3.382 123.796 120.400 0.022 0.000 2.063 227 K HA -0.188 4.132 4.320 0.000 0.000 0.208 227 K C 1.470 178.082 176.600 0.019 0.000 1.048 227 K CA 1.300 57.599 56.287 0.020 0.000 0.928 227 K CB 0.228 32.729 32.500 0.002 0.000 0.713 227 K HN 0.511 nan 8.250 nan 0.000 0.442 228 E N 0.211 120.418 120.200 0.012 0.000 2.077 228 E HA -0.167 4.183 4.350 0.000 0.000 0.193 228 E C 1.969 178.587 176.600 0.029 0.000 0.989 228 E CA 1.152 57.558 56.400 0.009 0.000 0.800 228 E CB 0.103 29.805 29.700 0.002 0.000 0.746 228 E HN 0.266 nan 8.360 nan 0.000 0.452 229 K N 0.894 121.317 120.400 0.038 0.000 2.097 229 K HA -0.093 4.227 4.320 0.000 0.000 0.205 229 K C 2.070 178.721 176.600 0.086 0.000 1.050 229 K CA 0.741 57.059 56.287 0.051 0.000 0.938 229 K CB 0.003 32.528 32.500 0.041 0.000 0.718 229 K HN -0.003 nan 8.250 nan 0.000 0.442 230 K N 1.001 121.461 120.400 0.099 0.000 2.009 230 K HA -0.128 4.192 4.320 0.000 0.000 0.210 230 K C 2.127 178.894 176.600 0.278 0.000 1.049 230 K CA 1.299 57.688 56.287 0.171 0.000 0.929 230 K CB -0.218 32.376 32.500 0.157 0.000 0.714 230 K HN 0.076 nan 8.250 nan 0.000 0.440 231 L N 1.113 122.435 121.223 0.165 0.000 2.131 231 L HA -0.173 4.167 4.340 0.000 0.000 0.210 231 L C 2.224 179.205 176.870 0.184 0.000 1.092 231 L CA 0.928 55.840 54.840 0.120 0.000 0.759 231 L CB -0.270 41.761 42.059 -0.047 0.000 0.903 231 L HN 0.152 nan 8.230 nan 0.000 0.435 232 E N 0.120 120.397 120.200 0.129 0.000 2.268 232 E HA -0.116 4.234 4.350 0.000 0.000 0.195 232 E C 2.178 178.856 176.600 0.131 0.000 0.995 232 E CA 0.873 57.332 56.400 0.098 0.000 0.836 232 E CB -0.042 29.693 29.700 0.059 0.000 0.763 232 E HN 0.532 nan 8.360 nan 0.000 0.491 233 L N -0.289 121.044 121.223 0.182 0.000 2.492 233 L HA 0.045 4.385 4.340 0.000 0.000 0.223 233 L C 0.685 177.617 176.870 0.105 0.000 1.132 233 L CA -0.157 54.763 54.840 0.133 0.000 0.850 233 L CB -0.129 41.987 42.059 0.095 0.000 0.966 233 L HN -0.060 nan 8.230 nan 0.000 0.454 234 F N 1.372 121.342 119.950 0.033 0.000 2.444 234 F HA 0.109 4.636 4.527 -0.000 0.000 0.331 234 F C -0.925 174.770 175.800 -0.175 0.000 1.167 234 F CA -1.746 56.198 58.000 -0.093 0.000 1.262 234 F CB 0.016 38.967 39.000 -0.082 0.000 1.196 234 F HN -0.170 nan 8.300 nan 0.000 0.583 235 P HA -0.127 nan 4.420 nan 0.000 0.233 235 P C -0.794 176.538 177.300 0.054 0.000 1.167 235 P CA 1.346 64.340 63.100 -0.177 0.000 0.770 235 P CB 0.130 31.587 31.700 -0.405 0.000 0.837 236 Y N -0.006 120.257 120.300 -0.062 0.000 2.479 236 Y HA 0.530 5.080 4.550 0.000 0.000 0.338 236 Y C -1.200 174.695 175.900 -0.008 0.000 1.055 236 Y CA -1.205 56.873 58.100 -0.037 0.000 1.023 236 Y CB 1.660 40.085 38.460 -0.058 0.000 1.287 236 Y HN -0.352 nan 8.280 nan 0.000 0.447 237 Q N 4.424 123.905 119.800 -0.532 0.000 2.381 237 Q HA 0.350 4.690 4.340 0.000 0.000 0.263 237 Q C -0.395 175.202 176.000 -0.672 0.000 1.030 237 Q CA -0.382 55.154 55.803 -0.446 0.000 0.772 237 Q CB 0.760 29.368 28.738 -0.217 0.000 1.232 237 Q HN 0.657 nan 8.270 nan 0.000 0.476 238 N N 1.557 119.944 118.700 -0.521 0.000 2.232 238 N HA 0.043 4.783 4.740 0.000 0.000 0.240 238 N C -0.877 174.540 175.510 -0.154 0.000 1.307 238 N CA -0.302 52.536 53.050 -0.354 0.000 0.859 238 N CB -0.015 38.297 38.487 -0.292 0.000 1.260 238 N HN 0.610 nan 8.380 nan 0.000 0.501 239 N N -0.078 118.536 118.700 -0.143 0.000 2.725 239 N HA -0.228 4.512 4.740 0.000 0.000 0.249 239 N C -0.926 174.549 175.510 -0.059 0.000 1.103 239 N CA 0.783 53.779 53.050 -0.090 0.000 0.707 239 N CB -1.494 36.953 38.487 -0.067 0.000 1.043 239 N HN 0.425 nan 8.380 nan 0.000 0.553 240 S N 0.097 115.765 115.700 -0.054 0.000 2.673 240 S HA -0.022 4.448 4.470 0.000 0.000 0.308 240 S C 1.383 175.982 174.600 -0.003 0.000 1.246 240 S CA 0.119 58.321 58.200 0.002 0.000 1.077 240 S CB 0.724 63.945 63.200 0.034 0.000 0.814 240 S HN 0.242 nan 8.310 nan 0.000 0.503 241 K N 3.778 124.195 120.400 0.029 0.000 2.097 241 K HA -0.120 4.200 4.320 0.000 0.000 0.205 241 K C 1.597 178.210 176.600 0.021 0.000 1.050 241 K CA 1.671 57.968 56.287 0.017 0.000 0.938 241 K CB -0.269 32.251 32.500 0.033 0.000 0.718 241 K HN 0.842 nan 8.250 nan 0.000 0.442 242 Y N 1.331 121.616 120.300 -0.025 0.000 2.114 242 Y HA -0.272 4.278 4.550 0.000 0.000 0.284 242 Y C 2.023 177.896 175.900 -0.046 0.000 1.143 242 Y CA 1.273 59.360 58.100 -0.021 0.000 1.135 242 Y CB -0.238 38.218 38.460 -0.007 0.000 0.980 242 Y HN -0.248 nan 8.280 nan 0.000 0.499 243 V N 0.448 120.392 119.914 0.050 0.000 2.287 243 V HA -0.370 3.750 4.120 0.000 0.000 0.248 243 V C 2.649 178.603 176.094 -0.234 0.000 1.053 243 V CA 1.932 64.171 62.300 -0.103 0.000 1.027 243 V CB -1.650 30.071 31.823 -0.170 0.000 0.646 243 V HN 0.577 nan 8.190 nan 0.000 0.447 244 A N -0.351 122.355 122.820 -0.191 0.000 1.877 244 A HA -0.284 4.036 4.320 0.000 0.000 0.216 244 A C 2.344 179.837 177.584 -0.152 0.000 1.186 244 A CA 2.318 54.253 52.037 -0.169 0.000 0.620 244 A CB -0.503 18.426 19.000 -0.118 0.000 0.822 244 A HN 0.539 nan 8.150 nan 0.000 0.443 245 K N -0.574 119.723 120.400 -0.171 0.000 2.002 245 K HA -0.161 4.159 4.320 0.000 0.000 0.209 245 K C 2.058 178.539 176.600 -0.199 0.000 1.048 245 K CA 1.492 57.676 56.287 -0.171 0.000 0.930 245 K CB -0.120 32.269 32.500 -0.184 0.000 0.714 245 K HN 0.171 nan 8.250 nan 0.000 0.438 246 K N 0.849 121.057 120.400 -0.319 0.000 2.097 246 K HA -0.151 4.169 4.320 0.000 0.000 0.206 246 K C 2.098 178.636 176.600 -0.103 0.000 1.049 246 K CA 0.765 56.902 56.287 -0.249 0.000 0.933 246 K CB -0.431 31.865 32.500 -0.340 0.000 0.717 246 K HN 0.165 nan 8.250 nan 0.000 0.442 247 L N 2.264 123.428 121.223 -0.099 0.000 2.081 247 L HA -0.206 4.134 4.340 0.000 0.000 0.212 247 L C 1.388 178.257 176.870 -0.002 0.000 1.080 247 L CA 1.930 56.756 54.840 -0.023 0.000 0.754 247 L CB -0.617 41.395 42.059 -0.078 0.000 0.893 247 L HN 0.112 nan 8.230 nan 0.000 0.433 248 D N -1.014 119.366 120.400 -0.033 0.000 2.265 248 D HA -0.133 4.507 4.640 0.000 0.000 0.208 248 D C 2.219 178.517 176.300 -0.003 0.000 0.977 248 D CA 1.403 55.393 54.000 -0.017 0.000 0.871 248 D CB 0.002 40.785 40.800 -0.030 0.000 0.925 248 D HN 0.615 nan 8.370 nan 0.000 0.485 249 S N -0.669 115.028 115.700 -0.005 0.000 2.524 249 S HA 0.085 4.555 4.470 0.000 0.000 0.216 249 S C 0.993 175.609 174.600 0.027 0.000 0.987 249 S CA -0.269 57.936 58.200 0.008 0.000 0.909 249 S CB 0.033 63.235 63.200 0.002 0.000 0.781 249 S HN 0.094 nan 8.310 nan 0.000 0.521 250 L N 3.070 124.317 121.223 0.041 0.000 2.417 250 L HA 0.429 4.769 4.340 0.000 0.000 0.258 250 L C 0.912 177.818 176.870 0.062 0.000 1.088 250 L CA -0.240 54.637 54.840 0.060 0.000 0.975 250 L CB 0.574 42.687 42.059 0.090 0.000 1.341 250 L HN 0.375 nan 8.230 nan 0.000 0.431 251 T N -2.855 111.726 114.554 0.045 0.000 2.958 251 T HA 0.189 4.539 4.350 0.000 0.000 0.256 251 T C 0.670 175.390 174.700 0.033 0.000 0.983 251 T CA -0.199 61.925 62.100 0.040 0.000 0.924 251 T CB 0.369 69.255 68.868 0.031 0.000 1.136 251 T HN 0.312 nan 8.240 nan 0.000 0.506 252 Q N 1.552 121.369 119.800 0.030 0.000 2.226 252 Q HA 0.459 4.799 4.340 0.000 0.000 0.256 252 Q C -2.090 173.923 176.000 0.021 0.000 0.962 252 Q CA -2.365 53.452 55.803 0.023 0.000 0.887 252 Q CB 1.786 30.536 28.738 0.021 0.000 1.282 252 Q HN -0.026 nan 8.270 nan 0.000 0.449 253 P HA -0.203 nan 4.420 nan 0.000 0.219 253 P C 0.777 178.083 177.300 0.010 0.000 1.146 253 P CA 1.325 64.431 63.100 0.009 0.000 0.808 253 P CB 0.214 31.916 31.700 0.004 0.000 0.779 254 S N -2.169 113.539 115.700 0.014 0.000 2.474 254 S HA -0.102 4.368 4.470 0.000 0.000 0.235 254 S C 0.980 175.594 174.600 0.023 0.000 0.997 254 S CA 0.427 58.637 58.200 0.016 0.000 0.949 254 S CB -0.754 62.456 63.200 0.018 0.000 0.766 254 S HN 0.244 nan 8.310 nan 0.000 0.517 258 K N 1.018 121.450 120.400 0.053 0.000 2.097 258 K HA 0.106 4.426 4.320 0.000 0.000 0.205 258 K C 2.018 178.687 176.600 0.115 0.000 1.050 258 K CA 1.040 57.377 56.287 0.083 0.000 0.938 258 K CB -0.151 32.404 32.500 0.092 0.000 0.718 258 K HN 0.077 nan 8.250 nan 0.000 0.442 259 L N 1.843 123.130 121.223 0.106 0.000 2.093 259 L HA -0.112 4.228 4.340 0.000 0.000 0.208 259 L C 0.912 177.872 176.870 0.150 0.000 1.085 259 L CA 1.441 56.368 54.840 0.146 0.000 0.755 259 L CB -0.337 41.786 42.059 0.107 0.000 0.904 259 L HN 0.147 nan 8.230 nan 0.000 0.435 263 Y N -0.414 120.084 120.300 0.330 0.000 2.145 263 Y HA -0.310 4.240 4.550 0.000 0.000 0.286 263 Y C 2.446 178.484 175.900 0.229 0.000 1.145 263 Y CA 2.706 60.919 58.100 0.188 0.000 1.148 263 Y CB -0.247 38.169 38.460 -0.073 0.000 0.981 263 Y HN 0.386 nan 8.280 nan 0.000 0.507 264 Y N -0.069 120.427 120.300 0.327 0.000 2.224 264 Y HA -0.240 4.310 4.550 0.000 0.000 0.289 264 Y C 2.270 178.221 175.900 0.085 0.000 1.146 264 Y CA 1.631 59.846 58.100 0.191 0.000 1.182 264 Y CB -0.571 37.983 38.460 0.158 0.000 0.983 264 Y HN 0.320 nan 8.280 nan 0.000 0.524 265 L N -0.701 120.644 121.223 0.204 0.000 2.042 265 L HA -0.186 4.154 4.340 0.000 0.000 0.210 265 L C 2.645 179.517 176.870 0.002 0.000 1.076 265 L CA 2.318 57.204 54.840 0.076 0.000 0.749 265 L CB -1.314 40.826 42.059 0.136 0.000 0.893 265 L HN 0.255 nan 8.230 nan 0.000 0.432 266 S N -0.883 114.867 115.700 0.083 0.000 2.370 266 S HA -0.213 4.257 4.470 0.000 0.000 0.226 266 S C 2.043 176.621 174.600 -0.036 0.000 1.033 266 S CA 1.715 59.966 58.200 0.086 0.000 1.011 266 S CB -0.612 62.716 63.200 0.213 0.000 0.852 266 S HN 0.475 nan 8.310 nan 0.000 0.457 267 L N 1.607 122.726 121.223 -0.175 0.000 2.017 267 L HA 0.074 4.414 4.340 0.000 0.000 0.208 267 L C 2.180 178.820 176.870 -0.383 0.000 1.073 267 L CA 1.731 56.398 54.840 -0.287 0.000 0.745 267 L CB -0.770 41.090 42.059 -0.333 0.000 0.894 267 L HN 0.407 nan 8.230 nan 0.000 0.432 268 L N -1.254 119.700 121.223 -0.448 0.000 2.083 268 L HA -0.247 4.093 4.340 0.000 0.000 0.209 268 L C 2.551 179.245 176.870 -0.292 0.000 1.083 268 L CA 1.263 55.839 54.840 -0.441 0.000 0.752 268 L CB -0.585 41.217 42.059 -0.428 0.000 0.899 268 L HN 0.322 nan 8.230 nan 0.000 0.433 269 L N -0.529 120.567 121.223 -0.211 0.000 2.046 269 L HA -0.143 4.197 4.340 0.000 0.000 0.208 269 L C 2.684 179.348 176.870 -0.344 0.000 1.077 269 L CA 1.368 56.132 54.840 -0.127 0.000 0.747 269 L CB -1.104 40.961 42.059 0.011 0.000 0.896 269 L HN 0.319 nan 8.230 nan 0.000 0.432 270 G N -0.462 107.913 108.800 -0.708 0.000 2.418 270 G HA2 -0.201 3.759 3.960 0.000 0.000 0.217 270 G HA3 -0.201 3.759 3.960 0.000 0.000 0.217 270 G C 1.581 176.053 174.900 -0.713 0.000 1.158 270 G CA 0.958 45.169 45.100 -1.482 0.000 0.771 270 G HN 0.194 nan 8.290 nan 0.000 0.545 271 V N -0.215 119.439 119.914 -0.433 0.000 2.307 271 V HA -0.180 3.940 4.120 0.000 0.000 0.245 271 V C 2.274 178.247 176.094 -0.201 0.000 1.045 271 V CA 1.766 63.896 62.300 -0.283 0.000 1.024 271 V CB -0.717 30.929 31.823 -0.296 0.000 0.651 271 V HN 0.460 nan 8.190 nan 0.000 0.449 272 Y N 1.391 121.515 120.300 -0.293 0.000 2.145 272 Y HA -0.233 4.317 4.550 0.000 0.000 0.286 272 Y C 2.555 178.357 175.900 -0.163 0.000 1.145 272 Y CA 2.105 60.080 58.100 -0.210 0.000 1.148 272 Y CB -0.240 38.104 38.460 -0.194 0.000 0.981 272 Y HN 0.349 nan 8.280 nan 0.000 0.507 273 E N -0.483 119.586 120.200 -0.219 0.000 2.204 273 E HA -0.155 4.195 4.350 0.000 0.000 0.194 273 E C 0.620 177.100 176.600 -0.199 0.000 0.989 273 E CA 0.867 57.141 56.400 -0.210 0.000 0.824 273 E CB -0.122 29.566 29.700 -0.020 0.000 0.756 273 E HN 0.519 nan 8.360 nan 0.000 0.477 274 N N 1.104 119.680 118.700 -0.206 0.000 2.380 274 N HA 0.028 4.768 4.740 0.000 0.000 0.255 274 N C 0.938 176.377 175.510 -0.118 0.000 1.158 274 N CA -0.025 52.945 53.050 -0.133 0.000 0.878 274 N CB 0.451 38.874 38.487 -0.108 0.000 1.138 274 N HN 0.248 nan 8.380 nan 0.000 0.509 275 R N 0.379 120.773 120.500 -0.177 0.000 2.241 275 R HA 0.002 4.342 4.340 0.000 0.000 0.224 275 R C 1.175 177.424 176.300 -0.086 0.000 1.101 275 R CA 0.796 56.812 56.100 -0.140 0.000 0.995 275 R CB -0.166 29.993 30.300 -0.234 0.000 0.870 275 R HN 0.085 nan 8.270 nan 0.000 0.463 276 R N 0.965 121.419 120.500 -0.078 0.000 2.275 276 R HA 0.151 4.491 4.340 0.000 0.000 0.199 276 R C 0.214 176.488 176.300 -0.045 0.000 0.989 276 R CA 0.075 56.155 56.100 -0.034 0.000 1.016 276 R CB 0.270 30.553 30.300 -0.029 0.000 0.918 276 R HN -0.024 nan 8.270 nan 0.000 0.473 277 V N 3.648 123.530 119.914 -0.053 0.000 2.655 277 V HA -0.081 4.039 4.120 0.000 0.000 0.300 277 V C 0.739 176.683 176.094 -0.249 0.000 1.044 277 V CA 0.373 62.627 62.300 -0.078 0.000 1.095 277 V CB 0.938 32.753 31.823 -0.013 0.000 0.952 277 V HN 0.472 nan 8.190 nan 0.000 0.485 278 N N 2.087 120.569 118.700 -0.364 0.000 2.200 278 N HA 0.108 4.848 4.740 0.000 0.000 0.224 278 N C -0.303 174.742 175.510 -0.775 0.000 1.179 278 N CA -0.445 52.175 53.050 -0.716 0.000 0.877 278 N CB 0.050 38.334 38.487 -0.339 0.000 1.072 278 N HN 0.814 nan 8.380 nan 0.000 0.519 279 N N -1.779 116.699 118.700 -0.370 0.000 2.396 279 N HA 0.201 4.941 4.740 0.000 0.000 0.275 279 N C 0.138 175.794 175.510 0.244 0.000 1.218 279 N CA -0.972 52.086 53.050 0.013 0.000 0.812 279 N CB 2.057 40.541 38.487 -0.004 0.000 1.592 279 N HN -0.118 nan 8.380 nan 0.000 0.480 280 K N 0.253 120.821 120.400 0.280 0.000 2.020 280 K HA -0.167 4.153 4.320 0.000 0.000 0.212 280 K C 0.940 177.595 176.600 0.090 0.000 1.050 280 K CA 2.432 58.819 56.287 0.166 0.000 0.929 280 K CB -0.510 32.046 32.500 0.093 0.000 0.714 280 K HN 0.707 nan 8.250 nan 0.000 0.443 281 T N 1.226 115.819 114.554 0.065 0.000 2.684 281 T HA -0.143 4.207 4.350 0.000 0.000 0.267 281 T C 1.667 176.388 174.700 0.036 0.000 1.036 281 T CA 1.735 63.858 62.100 0.039 0.000 1.148 281 T CB -0.118 68.766 68.868 0.028 0.000 0.863 281 T HN 0.342 nan 8.240 nan 0.000 0.436 282 K N 0.340 120.762 120.400 0.036 0.000 2.148 282 K HA 0.049 4.369 4.320 0.000 0.000 0.204 282 K C 2.187 178.809 176.600 0.035 0.000 1.050 282 K CA 0.608 56.910 56.287 0.024 0.000 0.942 282 K CB -0.288 32.214 32.500 0.003 0.000 0.724 282 K HN 0.140 nan 8.250 nan 0.000 0.446 283 L N 1.510 122.771 121.223 0.063 0.000 2.027 283 L HA -0.125 4.215 4.340 0.000 0.000 0.206 283 L C 1.839 178.727 176.870 0.031 0.000 1.074 283 L CA 1.521 56.396 54.840 0.059 0.000 0.745 283 L CB -0.372 41.749 42.059 0.103 0.000 0.898 283 L HN 0.101 nan 8.230 nan 0.000 0.433 284 L N -0.610 120.632 121.223 0.032 0.000 2.127 284 L HA -0.230 4.110 4.340 0.000 0.000 0.211 284 L C 2.406 179.295 176.870 0.032 0.000 1.089 284 L CA 1.382 56.237 54.840 0.025 0.000 0.757 284 L CB -0.701 41.372 42.059 0.023 0.000 0.899 284 L HN 0.385 nan 8.230 nan 0.000 0.434 285 E N -0.236 119.983 120.200 0.031 0.000 2.265 285 E HA -0.157 4.193 4.350 0.000 0.000 0.196 285 E C 1.976 178.602 176.600 0.043 0.000 0.996 285 E CA 0.515 56.934 56.400 0.032 0.000 0.832 285 E CB 0.100 29.814 29.700 0.024 0.000 0.756 285 E HN 0.372 nan 8.360 nan 0.000 0.491 286 R N -0.064 120.468 120.500 0.053 0.000 2.280 286 R HA 0.192 4.532 4.340 0.000 0.000 0.195 286 R C 0.881 177.269 176.300 0.148 0.000 0.935 286 R CA 0.271 56.425 56.100 0.090 0.000 1.033 286 R CB -0.031 30.314 30.300 0.075 0.000 0.964 286 R HN 0.145 nan 8.270 nan 0.000 0.489 287 L N 0.335 121.619 121.223 0.102 0.000 2.335 287 L HA 0.355 4.695 4.340 0.000 0.000 0.268 287 L C 0.754 177.676 176.870 0.087 0.000 1.016 287 L CA -0.654 54.258 54.840 0.121 0.000 0.805 287 L CB 0.819 42.906 42.059 0.047 0.000 1.311 287 L HN -0.037 nan 8.230 nan 0.000 0.456 288 N N 0.262 119.010 118.700 0.080 0.000 3.228 288 N HA 0.051 4.791 4.740 0.000 0.000 0.289 288 N C -0.691 174.854 175.510 0.059 0.000 1.419 288 N CA 0.050 53.136 53.050 0.060 0.000 1.088 288 N CB 0.437 38.958 38.487 0.056 0.000 1.357 288 N HN 0.671 nan 8.380 nan 0.000 0.504 289 S N 0.958 116.691 115.700 0.054 0.000 3.550 289 S HA -0.103 4.367 4.470 0.000 0.000 0.372 289 S C -2.249 172.400 174.600 0.082 0.000 0.966 289 S CA -0.017 58.217 58.200 0.057 0.000 1.229 289 S CB -1.126 62.106 63.200 0.053 0.000 0.917 289 S HN 0.629 nan 8.310 nan 0.000 0.496 290 P HA 0.342 nan 4.420 nan 0.000 0.272 290 P C -2.599 174.767 177.300 0.110 0.000 1.230 290 P CA -1.351 61.836 63.100 0.145 0.000 0.788 290 P CB -0.304 31.457 31.700 0.102 0.000 0.949 291 P HA 0.048 nan 4.420 nan 0.000 0.263 291 P C 1.022 178.321 177.300 -0.001 0.000 1.195 291 P CA 0.305 63.436 63.100 0.051 0.000 0.762 291 P CB 0.253 31.997 31.700 0.073 0.000 0.799 292 E N 3.319 123.494 120.200 -0.042 0.000 2.147 292 E HA -0.233 4.117 4.350 0.000 0.000 0.199 292 E C 1.565 178.112 176.600 -0.089 0.000 1.005 292 E CA 0.911 57.277 56.400 -0.057 0.000 0.810 292 E CB -0.265 29.399 29.700 -0.059 0.000 0.736 292 E HN 0.483 nan 8.360 nan 0.000 0.460 293 I N 0.448 120.911 120.570 -0.179 0.000 2.264 293 I HA -0.312 3.858 4.170 0.000 0.000 0.248 293 I C 1.860 177.934 176.117 -0.071 0.000 1.111 293 I CA 1.043 62.219 61.300 -0.206 0.000 1.382 293 I CB 0.044 37.753 38.000 -0.486 0.000 1.060 293 I HN 0.236 nan 8.210 nan 0.000 0.418 294 L N -0.494 120.728 121.223 -0.001 0.000 2.056 294 L HA -0.190 4.150 4.340 0.000 0.000 0.207 294 L C 2.516 179.421 176.870 0.057 0.000 1.078 294 L CA 0.932 55.842 54.840 0.116 0.000 0.749 294 L CB -0.778 41.407 42.059 0.211 0.000 0.901 294 L HN 0.099 nan 8.230 nan 0.000 0.433 295 V N -0.238 119.673 119.914 -0.005 0.000 2.358 295 V HA -0.265 3.855 4.120 0.000 0.000 0.246 295 V C 2.155 178.211 176.094 -0.063 0.000 1.047 295 V CA 1.780 64.047 62.300 -0.055 0.000 1.035 295 V CB -0.515 31.276 31.823 -0.054 0.000 0.658 295 V HN 0.417 nan 8.190 nan 0.000 0.452 296 D N 0.712 121.083 120.400 -0.047 0.000 2.123 296 D HA -0.131 4.509 4.640 0.000 0.000 0.196 296 D C 2.208 178.493 176.300 -0.025 0.000 0.992 296 D CA 1.708 55.680 54.000 -0.048 0.000 0.833 296 D CB -0.533 40.238 40.800 -0.048 0.000 0.954 296 D HN 0.482 nan 8.370 nan 0.000 0.455 297 G N 0.781 109.589 108.800 0.013 0.000 2.418 297 G HA2 -0.208 3.752 3.960 0.000 0.000 0.217 297 G HA3 -0.208 3.752 3.960 0.000 0.000 0.217 297 G C 1.836 176.804 174.900 0.113 0.000 1.158 297 G CA 0.317 45.456 45.100 0.065 0.000 0.771 297 G HN 0.264 nan 8.290 nan 0.000 0.545 298 I N 0.391 121.017 120.570 0.093 0.000 2.252 298 I HA -0.097 4.073 4.170 0.000 0.000 0.245 298 I C 2.650 178.798 176.117 0.052 0.000 1.102 298 I CA 0.660 62.026 61.300 0.109 0.000 1.385 298 I CB -0.145 37.750 38.000 -0.175 0.000 1.064 298 I HN 0.116 nan 8.210 nan 0.000 0.414 299 L N 0.194 121.344 121.223 -0.121 0.000 2.093 299 L HA -0.168 4.172 4.340 0.000 0.000 0.208 299 L C 2.738 179.534 176.870 -0.123 0.000 1.085 299 L CA 1.574 56.261 54.840 -0.255 0.000 0.755 299 L CB -0.736 41.110 42.059 -0.355 0.000 0.904 299 L HN 0.373 nan 8.230 nan 0.000 0.435 300 S N -0.174 115.491 115.700 -0.058 0.000 2.428 300 S HA -0.091 4.379 4.470 0.000 0.000 0.230 300 S C 1.961 176.521 174.600 -0.067 0.000 1.014 300 S CA 0.431 58.605 58.200 -0.045 0.000 0.957 300 S CB -0.097 63.085 63.200 -0.029 0.000 0.784 300 S HN 0.434 nan 8.310 nan 0.000 0.499 301 R N -0.886 119.566 120.500 -0.079 0.000 2.335 301 R HA 0.351 4.691 4.340 0.000 0.000 0.210 301 R C 0.045 176.043 176.300 -0.503 0.000 0.892 301 R CA 0.209 56.133 56.100 -0.293 0.000 1.048 301 R CB 0.127 30.178 30.300 -0.415 0.000 1.067 301 R HN 0.466 nan 8.270 nan 0.000 0.524 302 F N 0.761 120.608 119.950 -0.171 0.000 2.735 302 F HA 0.190 4.717 4.527 0.000 0.000 0.304 302 F C 0.546 176.259 175.800 -0.145 0.000 1.119 302 F CA -0.483 57.410 58.000 -0.177 0.000 1.280 302 F CB 1.084 39.952 39.000 -0.220 0.000 0.994 302 F HN -0.166 nan 8.300 nan 0.000 0.520 303 T N -2.985 111.571 114.554 0.003 0.000 2.887 303 T HA 0.635 4.985 4.350 0.000 0.000 0.292 303 T C -0.403 174.315 174.700 0.031 0.000 1.087 303 T CA -0.841 61.270 62.100 0.018 0.000 1.009 303 T CB 1.634 70.516 68.868 0.024 0.000 1.203 303 T HN -0.263 nan 8.240 nan 0.000 0.518 304 V N 1.702 121.667 119.914 0.084 0.000 2.655 304 V HA 0.322 4.442 4.120 0.000 0.000 0.300 304 V C -0.002 176.145 176.094 0.088 0.000 1.044 304 V CA 0.162 62.523 62.300 0.103 0.000 1.095 304 V CB 0.043 31.984 31.823 0.196 0.000 0.952 304 V HN 0.693 nan 8.190 nan 0.000 0.485 305 I N 4.404 125.008 120.570 0.056 0.000 2.533 305 I HA 0.627 4.797 4.170 0.000 0.000 0.290 305 I C 0.114 176.253 176.117 0.037 0.000 1.056 305 I CA -0.449 60.877 61.300 0.042 0.000 1.057 305 I CB 1.758 39.770 38.000 0.020 0.000 1.240 305 I HN 0.680 nan 8.210 nan 0.000 0.423 316 R N -0.045 120.506 120.500 0.086 0.000 2.536 316 R HA 0.777 5.117 4.340 0.000 0.000 0.279 316 R C 0.332 176.700 176.300 0.113 0.000 1.001 316 R CA -0.579 55.569 56.100 0.081 0.000 1.027 316 R CB 1.816 32.159 30.300 0.072 0.000 1.096 316 R HN 0.321 nan 8.270 nan 0.000 0.502 317 S N 1.941 117.674 115.700 0.055 0.000 2.509 317 S HA 0.079 4.549 4.470 0.000 0.000 0.287 317 S C -0.627 174.012 174.600 0.065 0.000 1.248 317 S CA -0.584 57.617 58.200 0.001 0.000 1.089 317 S CB -0.365 62.818 63.200 -0.029 0.000 0.900 317 S HN 0.498 nan 8.310 nan 0.000 0.496 318 Y N 3.655 123.992 120.300 0.062 0.000 2.602 318 Y HA 0.854 5.404 4.550 0.000 0.000 0.330 318 Y C -1.049 174.960 175.900 0.181 0.000 1.114 318 Y CA -1.975 56.180 58.100 0.091 0.000 1.182 318 Y CB 0.699 39.189 38.460 0.051 0.000 1.305 318 Y HN 0.471 nan 8.280 nan 0.000 0.502 319 F N 1.940 122.008 119.950 0.196 0.000 2.561 319 F HA 0.618 5.145 4.527 -0.000 0.000 0.313 319 F C -1.665 174.243 175.800 0.179 0.000 1.126 319 F CA -2.051 56.008 58.000 0.098 0.000 0.918 319 F CB 1.474 40.488 39.000 0.022 0.000 1.199 319 F HN 0.518 nan 8.300 nan 0.000 0.444 320 I N 6.394 126.586 120.570 -0.630 0.000 2.307 320 I HA 0.185 4.355 4.170 0.000 0.000 0.287 320 I C -0.553 174.928 176.117 -1.059 0.000 1.054 320 I CA -0.636 60.332 61.300 -0.553 0.000 1.218 320 I CB 0.300 38.169 38.000 -0.220 0.000 1.398 320 I HN 0.519 nan 8.210 nan 0.000 0.475 321 D N 7.175 127.130 120.400 -0.742 0.000 2.423 321 D HA 0.246 4.886 4.640 0.000 0.000 0.255 321 D C -2.090 174.117 176.300 -0.155 0.000 1.174 321 D CA -2.253 51.504 54.000 -0.405 0.000 1.008 321 D CB 0.433 41.234 40.800 0.001 0.000 1.101 321 D HN 0.078 nan 8.370 nan 0.000 0.516 322 P HA -0.150 nan 4.420 nan 0.000 0.216 322 P C 1.305 178.607 177.300 0.004 0.000 1.150 322 P CA 1.736 64.834 63.100 -0.003 0.000 0.837 322 P CB 0.108 31.824 31.700 0.027 0.000 0.786 323 Q N -1.020 118.784 119.800 0.007 0.000 2.084 323 Q HA -0.137 4.203 4.340 0.000 0.000 0.202 323 Q C 1.927 177.934 176.000 0.011 0.000 0.978 323 Q CA 1.125 56.935 55.803 0.012 0.000 0.844 323 Q CB -0.498 28.249 28.738 0.015 0.000 0.898 323 Q HN 0.317 nan 8.270 nan 0.000 0.426 324 N N 0.764 119.459 118.700 -0.008 0.000 2.188 324 N HA -0.149 4.591 4.740 0.000 0.000 0.184 324 N C 1.444 176.984 175.510 0.049 0.000 1.018 324 N CA 1.054 54.111 53.050 0.011 0.000 0.858 324 N CB -0.055 38.415 38.487 -0.029 0.000 0.989 324 N HN 0.363 nan 8.380 nan 0.000 0.426 325 E N 0.662 120.877 120.200 0.026 0.000 2.077 325 E HA -0.152 4.198 4.350 0.000 0.000 0.193 325 E C 0.969 177.612 176.600 0.072 0.000 0.989 325 E CA 0.938 57.395 56.400 0.095 0.000 0.800 325 E CB -0.006 29.757 29.700 0.104 0.000 0.746 325 E HN 0.299 nan 8.360 nan 0.000 0.452 326 D N 0.484 120.908 120.400 0.039 0.000 2.144 326 D HA -0.138 4.502 4.640 0.000 0.000 0.200 326 D C 1.775 178.096 176.300 0.035 0.000 0.978 326 D CA 0.915 54.921 54.000 0.011 0.000 0.833 326 D CB -0.103 40.703 40.800 0.011 0.000 0.961 326 D HN 0.061 nan 8.370 nan 0.000 0.470 327 K N 0.517 120.970 120.400 0.087 0.000 2.026 327 K HA -0.088 4.232 4.320 0.000 0.000 0.208 327 K C 2.215 178.993 176.600 0.296 0.000 1.048 327 K CA 0.776 57.170 56.287 0.179 0.000 0.929 327 K CB -0.112 32.450 32.500 0.104 0.000 0.713 327 K HN 0.067 nan 8.250 nan 0.000 0.439 328 I N 1.200 121.893 120.570 0.205 0.000 2.163 328 I HA -0.322 3.848 4.170 0.000 0.000 0.243 328 I C 2.222 178.290 176.117 -0.081 0.000 1.085 328 I CA 1.225 62.518 61.300 -0.012 0.000 1.347 328 I CB -0.254 37.686 38.000 -0.101 0.000 1.044 328 I HN 0.198 nan 8.210 nan 0.000 0.408 329 L N -0.273 120.855 121.223 -0.157 0.000 2.083 329 L HA -0.253 4.087 4.340 0.000 0.000 0.209 329 L C 2.705 179.459 176.870 -0.194 0.000 1.083 329 L CA 1.171 55.841 54.840 -0.284 0.000 0.752 329 L CB -0.649 41.203 42.059 -0.344 0.000 0.899 329 L HN 0.400 nan 8.230 nan 0.000 0.433 330 C N -1.414 117.843 119.300 -0.072 0.000 2.440 330 C HA -0.174 4.286 4.460 0.000 0.000 0.278 330 C C 2.674 177.618 174.990 -0.075 0.000 1.295 330 C CA 0.251 59.209 59.018 -0.099 0.000 1.738 330 C CB -0.825 26.890 27.740 -0.040 0.000 1.987 330 C HN 0.438 nan 8.230 nan 0.000 0.492 331 Y N 0.840 121.100 120.300 -0.067 0.000 2.242 331 Y HA -0.053 4.497 4.550 0.000 0.000 0.291 331 Y C 2.323 178.185 175.900 -0.063 0.000 1.137 331 Y CA 1.245 59.340 58.100 -0.007 0.000 1.181 331 Y CB -0.529 38.035 38.460 0.172 0.000 0.989 331 Y HN 0.276 nan 8.280 nan 0.000 0.527 332 I N -0.576 119.996 120.570 0.005 0.000 2.179 332 I HA -0.343 3.827 4.170 0.000 0.000 0.242 332 I C 2.091 178.117 176.117 -0.151 0.000 1.088 332 I CA 1.400 62.635 61.300 -0.108 0.000 1.357 332 I CB -0.475 37.391 38.000 -0.224 0.000 1.051 332 I HN 0.187 nan 8.210 nan 0.000 0.409 333 L N 0.276 121.358 121.223 -0.235 0.000 2.083 333 L HA -0.180 4.160 4.340 0.000 0.000 0.209 333 L C 2.828 179.639 176.870 -0.099 0.000 1.083 333 L CA 1.185 55.849 54.840 -0.293 0.000 0.752 333 L CB -0.824 40.798 42.059 -0.728 0.000 0.899 333 L HN 0.248 nan 8.230 nan 0.000 0.433 334 A N 0.499 123.244 122.820 -0.124 0.000 1.902 334 A HA -0.166 4.154 4.320 0.000 0.000 0.217 334 A C 2.214 179.859 177.584 0.101 0.000 1.181 334 A CA 1.416 53.412 52.037 -0.068 0.000 0.623 334 A CB -0.561 18.255 19.000 -0.306 0.000 0.818 334 A HN 0.338 nan 8.150 nan 0.000 0.443 335 I N -0.171 120.446 120.570 0.078 0.000 2.179 335 I HA -0.157 4.013 4.170 0.000 0.000 0.242 335 I C 1.192 177.371 176.117 0.103 0.000 1.088 335 I CA 0.487 61.866 61.300 0.132 0.000 1.357 335 I CB -0.354 37.719 38.000 0.123 0.000 1.051 335 I HN 0.267 nan 8.210 nan 0.000 0.409 339 L N 1.238 122.491 121.223 0.050 0.000 2.141 339 L HA -0.078 4.262 4.340 0.000 0.000 0.209 339 L C 0.794 177.707 176.870 0.072 0.000 1.094 339 L CA 1.439 56.344 54.840 0.108 0.000 0.763 339 L CB -0.137 42.054 42.059 0.220 0.000 0.908 339 L HN 0.087 nan 8.230 nan 0.000 0.437 340 D N -0.517 119.898 120.400 0.024 0.000 2.342 340 D HA 0.009 4.649 4.640 0.000 0.000 0.221 340 D C 0.302 176.608 176.300 0.010 0.000 1.101 340 D CA 0.036 54.068 54.000 0.053 0.000 0.837 340 D CB -0.221 40.635 40.800 0.095 0.000 0.938 340 D HN 0.089 nan 8.370 nan 0.000 0.508 341 N N 0.449 119.106 118.700 -0.072 0.000 2.727 341 N HA -0.295 4.445 4.740 0.000 0.000 0.249 341 N C -0.565 175.038 175.510 0.156 0.000 1.048 341 N CA 0.228 53.306 53.050 0.047 0.000 0.714 341 N CB -1.739 36.829 38.487 0.135 0.000 0.959 341 N HN 0.204 nan 8.380 nan 0.000 0.544 342 F N -3.574 116.395 119.950 0.032 0.000 3.034 342 F HA -0.276 4.251 4.527 0.000 0.000 0.286 342 F C 0.148 175.954 175.800 0.010 0.000 0.804 342 F CA 0.967 58.968 58.000 0.002 0.000 1.161 342 F CB -1.806 37.178 39.000 -0.026 0.000 1.317 342 F HN 0.242 nan 8.300 nan 0.000 0.453 343 I N 0.450 121.084 120.570 0.107 0.000 2.493 343 I HA 0.432 4.602 4.170 0.000 0.000 0.279 343 I C -0.536 175.619 176.117 0.063 0.000 1.045 343 I CA -0.757 60.618 61.300 0.125 0.000 1.106 343 I CB 1.459 39.604 38.000 0.242 0.000 1.216 343 I HN -0.233 nan 8.210 nan 0.000 0.459 344 V N 5.383 125.242 119.914 -0.092 0.000 2.417 344 V HA 0.306 4.426 4.120 0.000 0.000 0.291 344 V C 0.081 176.033 176.094 -0.237 0.000 1.024 344 V CA -0.763 61.443 62.300 -0.157 0.000 0.861 344 V CB 1.871 33.579 31.823 -0.191 0.000 0.985 344 V HN 0.620 nan 8.190 nan 0.000 0.436 345 E N 4.224 124.255 120.200 -0.282 0.000 2.223 345 E HA 0.219 4.569 4.350 0.000 0.000 0.282 345 E C 0.428 176.909 176.600 -0.198 0.000 1.046 345 E CA -0.486 55.727 56.400 -0.311 0.000 0.857 345 E CB 1.183 30.697 29.700 -0.310 0.000 1.055 345 E HN 0.445 nan 8.360 nan 0.000 0.409 346 I N 2.336 122.753 120.570 -0.256 0.000 2.133 346 I HA -0.231 3.939 4.170 0.000 0.000 0.238 346 I C 2.097 178.147 176.117 -0.112 0.000 1.074 346 I CA 1.370 62.590 61.300 -0.132 0.000 1.342 346 I CB -1.327 36.589 38.000 -0.139 0.000 1.053 346 I HN 0.548 nan 8.210 nan 0.000 0.404 347 T N 2.237 116.665 114.554 -0.209 0.000 2.624 347 T HA -0.133 4.217 4.350 0.000 0.000 0.268 347 T C -0.261 174.526 174.700 0.145 0.000 1.041 347 T CA 2.106 64.180 62.100 -0.043 0.000 1.159 347 T CB -1.448 67.389 68.868 -0.050 0.000 0.863 347 T HN 0.228 nan 8.240 nan 0.000 0.434 348 P HA -0.006 nan 4.420 nan 0.000 0.216 348 P C 1.537 178.925 177.300 0.147 0.000 1.150 348 P CA 0.531 63.729 63.100 0.163 0.000 0.837 348 P CB -0.126 31.642 31.700 0.114 0.000 0.786 349 L N -0.442 120.828 121.223 0.078 0.000 2.093 349 L HA -0.016 4.324 4.340 0.000 0.000 0.208 349 L C 2.235 179.107 176.870 0.005 0.000 1.085 349 L CA 1.670 56.528 54.840 0.029 0.000 0.755 349 L CB -1.618 40.452 42.059 0.017 0.000 0.904 349 L HN -0.128 nan 8.230 nan 0.000 0.435 350 A N -1.418 121.396 122.820 -0.008 0.000 1.877 350 A HA -0.250 4.070 4.320 0.000 0.000 0.216 350 A C 2.232 179.763 177.584 -0.089 0.000 1.186 350 A CA 1.725 53.715 52.037 -0.078 0.000 0.620 350 A CB -0.905 18.011 19.000 -0.139 0.000 0.822 350 A HN 0.607 nan 8.150 nan 0.000 0.443 351 H N -0.865 118.208 119.070 0.004 0.000 2.319 351 H HA -0.154 4.402 4.556 0.000 0.000 0.299 351 H C 2.216 177.557 175.328 0.021 0.000 1.092 351 H CA 2.053 58.111 56.048 0.016 0.000 1.302 351 H CB -0.229 29.547 29.762 0.025 0.000 1.373 351 H HN 0.709 nan 8.280 nan 0.000 0.497 352 E N 1.294 121.581 120.200 0.145 0.000 2.038 352 E HA -0.129 4.221 4.350 0.000 0.000 0.195 352 E C 2.126 178.760 176.600 0.056 0.000 1.000 352 E CA 1.110 57.565 56.400 0.092 0.000 0.803 352 E CB -0.394 29.352 29.700 0.076 0.000 0.750 352 E HN 0.382 nan 8.360 nan 0.000 0.448 353 L N 0.107 121.337 121.223 0.012 0.000 2.558 353 L HA 0.126 4.466 4.340 0.000 0.000 0.225 353 L C 0.594 177.505 176.870 0.068 0.000 1.128 353 L CA 0.274 55.118 54.840 0.007 0.000 0.868 353 L CB -0.413 41.579 42.059 -0.112 0.000 1.006 353 L HN 0.237 nan 8.230 nan 0.000 0.454 354 N N 1.015 119.738 118.700 0.039 0.000 2.738 354 N HA -0.200 4.540 4.740 0.000 0.000 0.249 354 N C -0.960 174.558 175.510 0.012 0.000 1.047 354 N CA 0.589 53.655 53.050 0.026 0.000 0.707 354 N CB -1.226 37.291 38.487 0.050 0.000 0.937 354 N HN 0.274 nan 8.380 nan 0.000 0.545 355 L N 0.023 121.229 121.223 -0.027 0.000 2.341 355 L HA 0.456 4.796 4.340 0.000 0.000 0.267 355 L C 0.815 177.643 176.870 -0.070 0.000 1.009 355 L CA -1.045 53.774 54.840 -0.035 0.000 0.819 355 L CB 1.518 43.548 42.059 -0.048 0.000 1.323 355 L HN -0.002 nan 8.230 nan 0.000 0.425 356 K N 2.035 122.403 120.400 -0.055 0.000 2.382 356 K HA 0.089 4.409 4.320 0.000 0.000 0.275 356 K C -1.649 174.912 176.600 -0.065 0.000 1.009 356 K CA -1.338 54.911 56.287 -0.064 0.000 0.970 356 K CB 0.835 33.311 32.500 -0.039 0.000 0.934 356 K HN 0.250 nan 8.250 nan 0.000 0.479 357 P HA -0.252 nan 4.420 nan 0.000 0.217 357 P C 1.201 178.481 177.300 -0.033 0.000 1.148 357 P CA 1.406 64.469 63.100 -0.061 0.000 0.828 357 P CB 0.150 31.808 31.700 -0.070 0.000 0.783 358 S N -0.743 114.941 115.700 -0.027 0.000 2.399 358 S HA -0.181 4.289 4.470 0.000 0.000 0.231 358 S C 2.010 176.605 174.600 -0.009 0.000 1.022 358 S CA 1.389 59.582 58.200 -0.012 0.000 0.983 358 S CB -0.767 62.427 63.200 -0.011 0.000 0.803 358 S HN 0.008 nan 8.310 nan 0.000 0.480 359 K N 1.559 121.946 120.400 -0.021 0.000 2.062 359 K HA 0.142 4.462 4.320 0.000 0.000 0.205 359 K C 1.893 178.468 176.600 -0.041 0.000 1.051 359 K CA 1.420 57.690 56.287 -0.028 0.000 0.941 359 K CB -0.935 31.546 32.500 -0.032 0.000 0.719 359 K HN 0.284 nan 8.250 nan 0.000 0.440 360 V N 0.209 120.098 119.914 -0.041 0.000 2.343 360 V HA -0.217 3.903 4.120 0.000 0.000 0.247 360 V C 2.280 178.418 176.094 0.073 0.000 1.051 360 V CA 1.672 63.948 62.300 -0.040 0.000 1.036 360 V CB -0.404 31.414 31.823 -0.008 0.000 0.654 360 V HN 0.117 nan 8.190 nan 0.000 0.451 361 V N 1.192 121.160 119.914 0.091 0.000 2.287 361 V HA -0.275 3.845 4.120 0.000 0.000 0.248 361 V C 2.769 178.927 176.094 0.107 0.000 1.053 361 V CA 2.511 64.884 62.300 0.121 0.000 1.027 361 V CB -0.929 30.924 31.823 0.050 0.000 0.646 361 V HN 0.787 nan 8.190 nan 0.000 0.447 362 S N 0.028 115.755 115.700 0.046 0.000 2.368 362 S HA -0.154 4.316 4.470 0.000 0.000 0.225 362 S C 1.967 176.580 174.600 0.022 0.000 1.030 362 S CA 1.614 59.833 58.200 0.031 0.000 0.999 362 S CB -0.675 62.532 63.200 0.011 0.000 0.844 362 S HN 0.502 nan 8.310 nan 0.000 0.459 363 L N -0.682 120.523 121.223 -0.030 0.000 2.093 363 L HA 0.058 4.398 4.340 0.000 0.000 0.208 363 L C 2.474 179.296 176.870 -0.079 0.000 1.085 363 L CA 1.144 55.924 54.840 -0.099 0.000 0.755 363 L CB -0.586 41.340 42.059 -0.221 0.000 0.904 363 L HN 0.204 nan 8.230 nan 0.000 0.435 364 F N 0.355 120.303 119.950 -0.004 0.000 2.171 364 F HA -0.159 4.368 4.527 0.000 0.000 0.300 364 F C 2.658 178.490 175.800 0.054 0.000 1.090 364 F CA 1.245 59.258 58.000 0.021 0.000 1.293 364 F CB -0.390 38.616 39.000 0.010 0.000 1.013 364 F HN -0.083 nan 8.300 nan 0.000 0.486 365 R N -0.615 120.011 120.500 0.212 0.000 2.115 365 R HA -0.085 4.255 4.340 0.000 0.000 0.230 365 R C 2.162 178.533 176.300 0.117 0.000 1.111 365 R CA 1.138 57.322 56.100 0.139 0.000 0.976 365 R CB -0.640 29.713 30.300 0.088 0.000 0.870 365 R HN 0.131 nan 8.270 nan 0.000 0.445 366 V N 1.323 121.294 119.914 0.095 0.000 2.407 366 V HA -0.208 3.912 4.120 0.000 0.000 0.248 366 V C 2.047 178.229 176.094 0.147 0.000 1.055 366 V CA 1.544 63.895 62.300 0.085 0.000 1.049 366 V CB -0.310 31.539 31.823 0.044 0.000 0.662 366 V HN 0.306 nan 8.190 nan 0.000 0.455 367 L N 0.220 121.552 121.223 0.183 0.000 2.551 367 L HA 0.160 4.500 4.340 0.000 0.000 0.228 367 L C 1.761 178.954 176.870 0.537 0.000 1.153 367 L CA 0.985 56.011 54.840 0.311 0.000 0.851 367 L CB -0.482 41.712 42.059 0.224 0.000 0.959 367 L HN 0.573 nan 8.230 nan 0.000 0.451 368 G N -0.429 108.584 108.800 0.356 0.000 2.141 368 G HA2 -0.247 3.713 3.960 0.000 0.000 0.242 368 G HA3 -0.247 3.713 3.960 0.000 0.000 0.242 368 G C 0.340 175.425 174.900 0.308 0.000 0.982 368 G CA -0.013 45.245 45.100 0.263 0.000 0.662 368 G HN 0.504 nan 8.290 nan 0.000 0.527 369 A N -0.524 122.486 122.820 0.316 0.000 2.351 369 A HA 0.746 5.066 4.320 0.000 0.000 0.257 369 A C 0.311 177.966 177.584 0.119 0.000 1.087 369 A CA -0.056 52.119 52.037 0.230 0.000 0.798 369 A CB 0.423 19.561 19.000 0.230 0.000 1.033 369 A HN 0.803 nan 8.150 nan 0.000 0.488 370 I N 1.467 122.075 120.570 0.063 0.000 2.315 370 I HA 0.281 4.451 4.170 0.000 0.000 0.291 370 I C -0.405 175.707 176.117 -0.009 0.000 1.006 370 I CA -0.018 61.298 61.300 0.028 0.000 1.265 370 I CB 1.623 39.638 38.000 0.024 0.000 1.387 370 I HN 0.244 nan 8.210 nan 0.000 0.475 371 V N 7.797 127.707 119.914 -0.005 0.000 2.350 371 V HA 0.490 4.610 4.120 0.000 0.000 0.276 371 V C 0.082 176.166 176.094 -0.016 0.000 1.028 371 V CA -0.528 61.754 62.300 -0.031 0.000 0.860 371 V CB 0.729 32.546 31.823 -0.011 0.000 0.990 371 V HN 0.833 nan 8.190 nan 0.000 0.453 372 K N 3.157 123.547 120.400 -0.018 0.000 2.469 372 K HA 0.817 5.137 4.320 0.000 0.000 0.268 372 K C 0.049 176.660 176.600 0.019 0.000 1.027 372 K CA -0.855 55.436 56.287 0.006 0.000 0.893 372 K CB 1.841 34.351 32.500 0.017 0.000 1.460 372 K HN 0.580 nan 8.250 nan 0.000 0.449 373 G N -0.062 108.762 108.800 0.041 0.000 2.467 373 G HA2 0.440 4.400 3.960 0.000 0.000 0.257 373 G HA3 0.440 4.400 3.960 0.000 0.000 0.257 373 G C -0.235 174.732 174.900 0.111 0.000 1.227 373 G CA -0.467 44.679 45.100 0.076 0.000 0.835 373 G HN 0.730 nan 8.290 nan 0.000 0.556 374 A N 1.466 124.397 122.820 0.184 0.000 2.498 374 A HA 0.538 4.858 4.320 0.000 0.000 0.239 374 A C 1.226 178.887 177.584 0.129 0.000 1.068 374 A CA 0.446 52.611 52.037 0.213 0.000 0.766 374 A CB -0.111 19.083 19.000 0.323 0.000 1.003 374 A HN 1.335 nan 8.150 nan 0.000 0.497 375 T N -0.345 114.268 114.554 0.098 0.000 2.788 375 T HA 0.322 4.672 4.350 0.000 0.000 0.287 375 T C 1.292 176.012 174.700 0.035 0.000 1.007 375 T CA -0.126 62.006 62.100 0.052 0.000 1.005 375 T CB 0.624 69.511 68.868 0.033 0.000 1.012 375 T HN 0.490 nan 8.240 nan 0.000 0.530 376 V N 1.600 121.523 119.914 0.015 0.000 2.287 376 V HA -0.165 3.955 4.120 0.000 0.000 0.248 376 V C 3.145 179.224 176.094 -0.025 0.000 1.053 376 V CA 2.339 64.638 62.300 -0.002 0.000 1.027 376 V CB -1.775 30.046 31.823 -0.004 0.000 0.646 376 V HN 1.079 nan 8.190 nan 0.000 0.447 377 A N -0.867 121.932 122.820 -0.035 0.000 1.902 377 A HA -0.297 4.023 4.320 0.000 0.000 0.217 377 A C 2.204 179.714 177.584 -0.123 0.000 1.181 377 A CA 2.046 54.043 52.037 -0.067 0.000 0.623 377 A CB -0.497 18.469 19.000 -0.057 0.000 0.818 377 A HN 0.629 nan 8.150 nan 0.000 0.443 378 Q N -0.753 118.982 119.800 -0.109 0.000 2.084 378 Q HA -0.078 4.262 4.340 0.000 0.000 0.202 378 Q C 2.446 178.336 176.000 -0.183 0.000 0.978 378 Q CA 1.327 57.003 55.803 -0.212 0.000 0.844 378 Q CB -0.392 28.360 28.738 0.024 0.000 0.898 378 Q HN 0.689 nan 8.270 nan 0.000 0.426 379 A N 1.268 124.075 122.820 -0.022 0.000 1.908 379 A HA -0.264 4.056 4.320 0.000 0.000 0.218 379 A C 1.826 179.369 177.584 -0.069 0.000 1.181 379 A CA 1.673 53.698 52.037 -0.019 0.000 0.627 379 A CB -0.470 18.516 19.000 -0.023 0.000 0.818 379 A HN 0.351 nan 8.150 nan 0.000 0.445 380 E N -0.419 119.727 120.200 -0.090 0.000 2.077 380 E HA -0.135 4.215 4.350 0.000 0.000 0.193 380 E C 2.332 178.860 176.600 -0.120 0.000 0.989 380 E CA 1.030 57.378 56.400 -0.088 0.000 0.800 380 E CB -0.287 29.366 29.700 -0.078 0.000 0.746 380 E HN 0.631 nan 8.360 nan 0.000 0.452 381 A N 0.572 123.256 122.820 -0.225 0.000 1.898 381 A HA -0.138 4.182 4.320 0.000 0.000 0.216 381 A C 1.694 179.134 177.584 -0.239 0.000 1.181 381 A CA 1.126 52.979 52.037 -0.307 0.000 0.620 381 A CB -0.491 18.194 19.000 -0.526 0.000 0.819 381 A HN 0.175 nan 8.150 nan 0.000 0.442 382 F N -0.527 119.396 119.950 -0.044 0.000 2.743 382 F HA 0.327 4.854 4.527 0.000 0.000 0.297 382 F C 1.816 177.562 175.800 -0.090 0.000 1.131 382 F CA 0.021 57.988 58.000 -0.055 0.000 1.426 382 F CB -0.649 38.316 39.000 -0.059 0.000 1.116 382 F HN 0.338 nan 8.300 nan 0.000 0.583 383 G N 1.801 110.625 108.800 0.039 0.000 2.289 383 G HA2 -0.261 3.699 3.960 0.000 0.000 0.280 383 G HA3 -0.261 3.699 3.960 0.000 0.000 0.280 383 G C -0.113 174.755 174.900 -0.054 0.000 1.089 383 G CA 0.299 45.393 45.100 -0.010 0.000 0.939 383 G HN 0.486 nan 8.290 nan 0.000 0.499 384 I N -2.766 117.737 120.570 -0.112 0.000 2.603 384 I HA 0.823 4.993 4.170 0.000 0.000 0.300 384 I C -2.290 173.754 176.117 -0.121 0.000 1.017 384 I CA -3.578 57.605 61.300 -0.196 0.000 1.098 384 I CB 1.487 39.165 38.000 -0.537 0.000 1.279 384 I HN -0.106 nan 8.210 nan 0.000 0.437 385 P HA 0.091 nan 4.420 nan 0.000 0.262 385 P C 0.082 177.363 177.300 -0.031 0.000 1.182 385 P CA -0.087 62.989 63.100 -0.039 0.000 0.761 385 P CB 0.506 32.196 31.700 -0.017 0.000 0.795 386 K N 1.584 121.971 120.400 -0.022 0.000 2.113 386 K HA -0.164 4.156 4.320 0.000 0.000 0.208 386 K C 1.928 178.531 176.600 0.004 0.000 1.047 386 K CA 2.131 58.411 56.287 -0.011 0.000 0.928 386 K CB -0.296 32.198 32.500 -0.010 0.000 0.716 386 K HN 0.583 nan 8.250 nan 0.000 0.446 387 S N 0.172 115.876 115.700 0.006 0.000 2.406 387 S HA -0.107 4.363 4.470 0.000 0.000 0.228 387 S C 1.971 176.588 174.600 0.027 0.000 1.020 387 S CA 1.499 59.708 58.200 0.015 0.000 0.965 387 S CB -0.494 62.714 63.200 0.013 0.000 0.798 387 S HN 0.395 nan 8.310 nan 0.000 0.488 388 T N -1.489 113.083 114.554 0.031 0.000 3.107 388 T HA 0.565 4.915 4.350 0.000 0.000 0.249 388 T C 1.746 176.498 174.700 0.087 0.000 1.096 388 T CA 0.395 62.530 62.100 0.058 0.000 1.012 388 T CB -0.128 68.776 68.868 0.061 0.000 0.977 388 T HN 0.448 nan 8.240 nan 0.000 0.527 389 A N 2.179 125.038 122.820 0.064 0.000 1.884 389 A HA 0.101 4.421 4.320 0.000 0.000 0.219 389 A C 2.796 180.461 177.584 0.135 0.000 1.197 389 A CA 2.067 54.158 52.037 0.091 0.000 0.637 389 A CB -1.519 17.514 19.000 0.055 0.000 0.827 389 A HN 0.830 nan 8.150 nan 0.000 0.450 390 A N -0.140 122.736 122.820 0.093 0.000 2.019 390 A HA -0.033 4.287 4.320 0.000 0.000 0.219 390 A C 2.312 179.948 177.584 0.087 0.000 1.164 390 A CA 2.154 54.240 52.037 0.082 0.000 0.644 390 A CB -0.757 18.276 19.000 0.055 0.000 0.805 390 A HN 1.079 nan 8.150 nan 0.000 0.449 391 S N -2.676 113.085 115.700 0.102 0.000 2.558 391 S HA 0.106 4.576 4.470 0.000 0.000 0.217 391 S C 0.352 175.022 174.600 0.117 0.000 0.975 391 S CA -0.228 58.026 58.200 0.090 0.000 0.912 391 S CB -0.445 62.803 63.200 0.080 0.000 0.776 391 S HN 0.439 nan 8.310 nan 0.000 0.526 392 Y N 3.604 123.922 120.300 0.029 0.000 2.535 392 Y HA 0.405 4.955 4.550 0.000 0.000 0.349 392 Y C -0.030 175.880 175.900 0.017 0.000 0.992 392 Y CA -1.029 57.087 58.100 0.027 0.000 1.248 392 Y CB 0.235 38.721 38.460 0.043 0.000 1.124 392 Y HN 0.036 nan 8.280 nan 0.000 0.520 393 K N 6.406 126.641 120.400 -0.275 0.000 2.379 393 K HA 0.284 4.604 4.320 0.000 0.000 0.284 393 K C -0.959 175.493 176.600 -0.245 0.000 1.044 393 K CA -0.116 56.053 56.287 -0.196 0.000 0.974 393 K CB 0.684 33.090 32.500 -0.155 0.000 0.962 393 K HN 0.490 nan 8.250 nan 0.000 0.474 394 I N 2.129 122.628 120.570 -0.119 0.000 2.545 394 I HA 0.320 4.490 4.170 0.000 0.000 0.292 394 I C -0.196 175.822 176.117 -0.166 0.000 1.040 394 I CA -0.908 60.324 61.300 -0.113 0.000 1.068 394 I CB 1.628 39.655 38.000 0.044 0.000 1.251 394 I HN 0.634 nan 8.210 nan 0.000 0.424 395 A N 4.775 127.407 122.820 -0.314 0.000 2.292 395 A HA 0.829 5.149 4.320 0.000 0.000 0.319 395 A C 0.142 177.559 177.584 -0.277 0.000 1.206 395 A CA -0.261 51.505 52.037 -0.452 0.000 0.835 395 A CB 0.755 19.020 19.000 -1.225 0.000 1.164 395 A HN 0.827 nan 8.150 nan 0.000 0.505 399 V N -0.423 119.494 119.914 0.005 0.000 2.547 399 V HA 0.681 4.801 4.120 0.000 0.000 0.299 399 V C -1.963 174.136 176.094 0.007 0.000 1.040 399 V CA -1.553 60.754 62.300 0.011 0.000 0.913 399 V CB 0.708 32.511 31.823 -0.034 0.000 0.992 399 V HN 0.665 nan 8.190 nan 0.000 0.449 400 P HA 0.266 nan 4.420 nan 0.000 0.271 400 P C -0.603 176.740 177.300 0.072 0.000 1.216 400 P CA -0.184 62.935 63.100 0.033 0.000 0.771 400 P CB 0.559 32.265 31.700 0.011 0.000 0.864 401 F N 2.748 122.655 119.950 -0.072 0.000 2.496 401 F HA 0.088 4.615 4.527 0.000 0.000 0.344 401 F C 1.447 177.217 175.800 -0.050 0.000 1.155 401 F CA -0.802 57.153 58.000 -0.076 0.000 1.302 401 F CB 0.880 39.807 39.000 -0.121 0.000 1.159 401 F HN 0.314 nan 8.300 nan 0.000 0.595 402 K N 5.238 125.159 120.400 -0.798 0.000 2.436 402 K HA 0.255 4.575 4.320 0.000 0.000 0.275 402 K C -1.034 175.310 176.600 -0.425 0.000 0.999 402 K CA -0.372 55.581 56.287 -0.555 0.000 0.980 402 K CB 0.681 32.841 32.500 -0.566 0.000 0.919 402 K HN 0.680 nan 8.250 nan 0.000 0.484 403 L N 0.000 121.105 121.223 -0.197 0.000 2.949 403 L HA 0.000 4.340 4.340 0.000 0.000 0.249 403 L CA 0.000 54.783 54.840 -0.095 0.000 0.813 403 L CB 0.000 42.029 42.059 -0.049 0.000 0.961 403 L HN 0.000 nan 8.230 nan 0.000 0.502